#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:47:01 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061053.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7061053
loop_
_publ_author_name
'Naskar, Tilak'
'Pal, Nabhendu'
'Majumdar, Amit'
_publ_section_title
;
 Synthesis and redox reactions of binuclear zinc(ii)--thiolate complexes
 with elemental sulfur
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22406
_journal_page_last               22416
_journal_paper_doi               10.1039/D1NJ03012D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety
'C50 H54 N10 O2 S Zn2, 2(Cl O4), C3 H7 N O, 1[C3H7NO]'
_chemical_formula_sum            'C56 H68 Cl2 N12 O12 S Zn2'
_chemical_formula_weight         1334.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-05 deposited with the CCDC.	2021-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                99.629(4)
_cell_angle_beta                 101.399(4)
_cell_angle_gamma                115.316(4)
_cell_formula_units_Z            2
_cell_length_a                   13.2634(16)
_cell_length_b                   13.5038(16)
_cell_length_c                   19.653(3)
_cell_measurement_reflns_used    13588
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.36
_cell_volume                     2990.6(7)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2016)'
_computing_data_collection       'APEX2 v2017.3-0 (Bruker-Axs,2016)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2015)'
_diffrn_ambient_temperature      148.07
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8VENTURE with PHOTON II Detector'
_diffrn_measurement_method       'phi, omega and kappa scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26120
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.092
_diffrn_reflns_theta_max         25.092
_diffrn_reflns_theta_min         2.205
_diffrn_source_type              Micro-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1528 before and 0.0912 after correction.
The Ratio of minimum to maximum transmission is 0.4262.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         10507
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0690P)²+0.3933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8665
_reflns_number_total             10507
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03012d2.cif
_cod_data_source_block           Zn2SCOPh
_cod_depositor_comments
'Adding full bibliography for 7061049--7061056.cif.'
_cod_original_cell_volume        2990.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7061053
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.842
_shelx_estimated_absorpt_t_min   0.811
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N11-C51A \\sim N11-C51B \\sim N11-C52A \\sim N11-C52B
 with sigma of 0.02
 N11-C53B \\sim N11-C53A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C53A) = Uanis(C53B)
Uanis(C51A) = Uanis(C51B) = Uanis(C52A) = Uanis(C52B)
4. Others
 Sof(C51B)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C52B)=Sof(H52D)=Sof(H52E)=
 Sof(H52F)=Sof(C53B)=Sof(H53B)=1-FVAR(1)
 Sof(C51A)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52A)=Sof(H52A)=Sof(H52B)=
 Sof(H52C)=Sof(C53A)=Sof(H53A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C13(H13A,H13B), C21(H21A,H21B),
 C23(H23A,H23B), C24(H24A,H24B), C32(H32A,H32B), C34(H34A,H34B), C42(H42A,H42B)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17), C18(H18), C19(H19),
 C27(H27), C28(H28), C29(H29), C30(H30), C37(H37), C38(H38), C39(H39), C40(H40),
  C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C53A(H53A), C53B(H53B)
5.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C43(H43A,H43B,
 H43C), C51A(H51A,H51B,H51C), C51B(H51D,H51E,H51F), C52A(H52A,H52B,H52C),
 C52B(H52D,H52E,H52F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.38837(3) 0.53560(3) 0.79111(2) 0.02157(12) Uani 1 1 d . . . . .
Zn2 Zn 0.24384(3) 0.32632(3) 0.62303(2) 0.02192(12) Uani 1 1 d . . . . .
S1 S 0.52662(8) 0.46835(7) 0.77946(5) 0.0339(2) Uani 1 1 d . . . . .
O1 O 0.25983(19) 0.44869(17) 0.69974(11) 0.0242(5) Uani 1 1 d . . . . .
O2 O 0.3750(2) 0.29537(19) 0.66590(12) 0.0340(6) Uani 1 1 d . . . . .
N1 N 0.2650(2) 0.6158(2) 0.80856(13) 0.0238(6) Uani 1 1 d . . . . .
N2 N 0.4888(2) 0.7073(2) 0.80055(13) 0.0247(6) Uani 1 1 d . . . . .
N3 N 0.4971(3) 0.8679(2) 0.77915(15) 0.0317(6) Uani 1 1 d . . . . .
N4 N 0.3445(2) 0.4910(2) 0.87988(13) 0.0255(6) Uani 1 1 d . . . . .
N5 N 0.2616(2) 0.5024(2) 0.96728(13) 0.0282(6) Uani 1 1 d . . . . .
N6 N 0.0887(2) 0.3446(2) 0.56611(13) 0.0222(6) Uani 1 1 d . . . . .
N7 N 0.2780(2) 0.3540(2) 0.52930(13) 0.0226(6) Uani 1 1 d . . . . .
N8 N 0.2601(2) 0.4325(2) 0.43981(13) 0.0242(6) Uani 1 1 d . . . . .
N9 N 0.1104(2) 0.1689(2) 0.60693(14) 0.0256(6) Uani 1 1 d . . . . .
N10 N -0.0778(2) 0.0406(2) 0.55811(14) 0.0288(6) Uani 1 1 d . . . . .
C1 C 0.1786(3) 0.4905(3) 0.68460(16) 0.0246(7) Uani 1 1 d . . . . .
H1 H 0.213022 0.557430 0.665293 0.029 Uiso 1 1 calc R . . . .
C2 C 0.1540(3) 0.5286(3) 0.75409(16) 0.0257(7) Uani 1 1 d . . . . .
H2A H 0.099914 0.560798 0.744298 0.031 Uiso 1 1 calc R . . . .
H2B H 0.116505 0.462308 0.772554 0.031 Uiso 1 1 calc R . . . .
C3 C 0.3099(3) 0.7282(3) 0.79349(17) 0.0276(7) Uani 1 1 d . . . . .
H3A H 0.307088 0.784282 0.831535 0.033 Uiso 1 1 calc R . . . .
H3B H 0.260213 0.721385 0.746332 0.033 Uiso 1 1 calc R . . . .
C4 C 0.4322(3) 0.7681(3) 0.79182(16) 0.0264(7) Uani 1 1 d . . . . .
C5 C 0.5988(3) 0.7730(3) 0.79305(17) 0.0286(7) Uani 1 1 d . . . . .
C6 C 0.6954(3) 0.7555(3) 0.79873(18) 0.0328(8) Uani 1 1 d . . . . .
H6 H 0.695744 0.690872 0.811661 0.039 Uiso 1 1 calc R . . . .
C7 C 0.7913(3) 0.8353(3) 0.7849(2) 0.0421(9) Uani 1 1 d . . . . .
H7 H 0.858184 0.824618 0.787977 0.051 Uiso 1 1 calc R . . . .
C8 C 0.7921(4) 0.9307(3) 0.7666(2) 0.0451(10) Uani 1 1 d . . . . .
H8 H 0.858895 0.982434 0.756319 0.054 Uiso 1 1 calc R . . . .
C9 C 0.6998(3) 0.9523(3) 0.7630(2) 0.0414(9) Uani 1 1 d . . . . .
H9 H 0.701011 1.017971 0.751026 0.050 Uiso 1 1 calc R . . . .
C10 C 0.6041(3) 0.8732(3) 0.77786(17) 0.0321(8) Uani 1 1 d . . . . .
C11 C 0.4605(4) 0.9520(3) 0.7641(2) 0.0407(9) Uani 1 1 d . . . . .
H11A H 0.375771 0.920125 0.758112 0.049 Uiso 1 1 calc R . . . .
H11B H 0.473092 0.966364 0.717899 0.049 Uiso 1 1 calc R . . . .
C12 C 0.5267(4) 1.0647(3) 0.8237(2) 0.0503(10) Uani 1 1 d . . . . .
H12A H 0.499734 1.118104 0.810671 0.075 Uiso 1 1 calc GR . . . .
H12B H 0.610680 1.097062 0.829600 0.075 Uiso 1 1 calc GR . . . .
H12C H 0.512372 1.051480 0.869231 0.075 Uiso 1 1 calc GR . . . .
C13 C 0.2608(3) 0.6236(3) 0.88334(16) 0.0295(7) Uani 1 1 d . . . . .
H13A H 0.182026 0.609613 0.885470 0.035 Uiso 1 1 calc R . . . .
H13B H 0.318509 0.701176 0.915106 0.035 Uiso 1 1 calc R . . . .
C14 C 0.2877(3) 0.5373(3) 0.90900(16) 0.0243(7) Uani 1 1 d . . . . .
C15 C 0.3599(3) 0.4215(3) 0.92244(16) 0.0263(7) Uani 1 1 d . . . . .
C16 C 0.4125(3) 0.3522(3) 0.91659(18) 0.0331(8) Uani 1 1 d . . . . .
H16 H 0.446753 0.345788 0.879074 0.040 Uiso 1 1 calc R . . . .
C17 C 0.4130(3) 0.2928(3) 0.9678(2) 0.0394(9) Uani 1 1 d . . . . .
H17 H 0.448158 0.244575 0.965166 0.047 Uiso 1 1 calc R . . . .
C18 C 0.3626(3) 0.3025(3) 1.02310(19) 0.0401(9) Uani 1 1 d . . . . .
H18 H 0.365092 0.260851 1.057316 0.048 Uiso 1 1 calc R . . . .
C19 C 0.3098(3) 0.3700(3) 1.02958(18) 0.0364(8) Uani 1 1 d . . . . .
H19 H 0.275931 0.376279 1.067308 0.044 Uiso 1 1 calc R . . . .
C20 C 0.3086(3) 0.4292(3) 0.97758(17) 0.0288(7) Uani 1 1 d . . . . .
C21 C 0.1990(3) 0.5362(3) 1.01170(18) 0.0371(9) Uani 1 1 d . . . . .
H21A H 0.161232 0.475195 1.034180 0.044 Uiso 1 1 calc R . . . .
H21B H 0.136630 0.544762 0.980418 0.044 Uiso 1 1 calc R . . . .
C22 C 0.2796(4) 0.6472(3) 1.0705(2) 0.0515(11) Uani 1 1 d . . . . .
H22A H 0.314437 0.708487 1.048336 0.077 Uiso 1 1 calc GR . . . .
H22B H 0.341776 0.639161 1.101360 0.077 Uiso 1 1 calc GR . . . .
H22C H 0.234961 0.665856 1.099768 0.077 Uiso 1 1 calc GR . . . .
C23 C 0.0638(3) 0.3979(3) 0.62833(15) 0.0222(6) Uani 1 1 d . . . . .
H23A H 0.020600 0.338866 0.650596 0.027 Uiso 1 1 calc R . . . .
H23B H 0.014300 0.432079 0.611458 0.027 Uiso 1 1 calc R . . . .
C24 C 0.1269(3) 0.4177(3) 0.51867(16) 0.0250(7) Uani 1 1 d . . . . .
H24A H 0.156817 0.498735 0.544954 0.030 Uiso 1 1 calc R . . . .
H24B H 0.060329 0.395853 0.475645 0.030 Uiso 1 1 calc R . . . .
C25 C 0.2227(3) 0.4017(3) 0.49568(16) 0.0234(7) Uani 1 1 d . . . . .
C26 C 0.3568(3) 0.3513(3) 0.49252(16) 0.0239(7) Uani 1 1 d . . . . .
C27 C 0.4350(3) 0.3080(3) 0.50285(17) 0.0269(7) Uani 1 1 d . . . . .
H27 H 0.443652 0.275073 0.541286 0.032 Uiso 1 1 calc R . . . .
C28 C 0.4997(3) 0.3147(3) 0.45492(18) 0.0327(8) Uani 1 1 d . . . . .
H28 H 0.554070 0.286073 0.460704 0.039 Uiso 1 1 calc R . . . .
C29 C 0.4870(3) 0.3626(3) 0.39831(18) 0.0332(8) Uani 1 1 d . . . . .
H29 H 0.532424 0.364828 0.366221 0.040 Uiso 1 1 calc R . . . .
C30 C 0.4110(3) 0.4067(3) 0.38736(18) 0.0320(8) Uani 1 1 d . . . . .
H30 H 0.403743 0.440447 0.349201 0.038 Uiso 1 1 calc R . . . .
C31 C 0.3449(3) 0.3992(3) 0.43534(17) 0.0258(7) Uani 1 1 d . . . . .
C32 C 0.2281(3) 0.4999(3) 0.39685(17) 0.0314(8) Uani 1 1 d . . . . .
H32A H 0.297938 0.552035 0.385487 0.038 Uiso 1 1 calc R . . . .
H32B H 0.203743 0.547538 0.426341 0.038 Uiso 1 1 calc R . . . .
C33 C 0.1315(3) 0.4281(3) 0.32763(19) 0.0385(9) Uani 1 1 d . . . . .
H33A H 0.155190 0.381309 0.297802 0.058 Uiso 1 1 calc GR . . . .
H33B H 0.114942 0.477659 0.301320 0.058 Uiso 1 1 calc GR . . . .
H33C H 0.061011 0.378188 0.338454 0.058 Uiso 1 1 calc GR . . . .
C34 C -0.0065(3) 0.2283(3) 0.52643(17) 0.0272(7) Uani 1 1 d . . . . .
H34A H -0.004777 0.208632 0.475979 0.033 Uiso 1 1 calc R . . . .
H34B H -0.083058 0.224639 0.525089 0.033 Uiso 1 1 calc R . . . .
C35 C 0.0086(3) 0.1453(3) 0.56340(16) 0.0256(7) Uani 1 1 d . . . . .
C36 C 0.0898(3) 0.0736(3) 0.63307(17) 0.0286(7) Uani 1 1 d . . . . .
C37 C 0.1663(4) 0.0543(3) 0.68179(19) 0.0365(8) Uani 1 1 d . . . . .
H37 H 0.247072 0.108111 0.701691 0.044 Uiso 1 1 calc R . . . .
C38 C 0.1188(4) -0.0472(3) 0.6997(2) 0.0447(10) Uani 1 1 d . . . . .
H38 H 0.168393 -0.064993 0.731422 0.054 Uiso 1 1 calc R . . . .
C39 C -0.0013(4) -0.1244(3) 0.6720(2) 0.0462(10) Uani 1 1 d . . . . .
H39 H -0.031641 -0.191243 0.687650 0.055 Uiso 1 1 calc R . . . .
C40 C -0.0757(4) -0.1065(3) 0.6233(2) 0.0406(9) Uani 1 1 d . . . . .
H40 H -0.156415 -0.160620 0.603582 0.049 Uiso 1 1 calc R . . . .
C41 C -0.0284(3) -0.0054(3) 0.60377(17) 0.0301(8) Uani 1 1 d . . . . .
C42 C -0.1994(3) -0.0150(3) 0.51208(19) 0.0341(8) Uani 1 1 d . . . . .
H42A H -0.228000 -0.098325 0.495324 0.041 Uiso 1 1 calc R . . . .
H42B H -0.202522 0.013451 0.468850 0.041 Uiso 1 1 calc R . . . .
C43 C -0.2797(3) 0.0063(3) 0.5506(2) 0.0471(10) Uani 1 1 d . . . . .
H43A H -0.359938 -0.033811 0.517773 0.071 Uiso 1 1 calc GR . . . .
H43B H -0.253851 0.088470 0.565611 0.071 Uiso 1 1 calc GR . . . .
H43C H -0.277359 -0.021955 0.593398 0.071 Uiso 1 1 calc GR . . . .
C44 C 0.4740(3) 0.3472(3) 0.71145(17) 0.0251(7) Uani 1 1 d . . . . .
C45 C 0.5535(3) 0.2967(3) 0.70451(16) 0.0252(7) Uani 1 1 d . . . . .
C46 C 0.6735(3) 0.3577(3) 0.74067(18) 0.0314(8) Uani 1 1 d . . . . .
H46 H 0.706775 0.432444 0.772364 0.038 Uiso 1 1 calc R . . . .
C47 C 0.7436(3) 0.3078(3) 0.72980(19) 0.0366(8) Uani 1 1 d . . . . .
H47 H 0.825426 0.349807 0.753767 0.044 Uiso 1 1 calc R . . . .
C48 C 0.6974(3) 0.1995(3) 0.68531(19) 0.0372(9) Uani 1 1 d . . . . .
H48 H 0.746702 0.166623 0.678940 0.045 Uiso 1 1 calc R . . . .
C49 C 0.5782(4) 0.1380(3) 0.6495(2) 0.0401(9) Uani 1 1 d . . . . .
H49 H 0.545881 0.062895 0.618473 0.048 Uiso 1 1 calc R . . . .
C50 C 0.5066(3) 0.1857(3) 0.65904(18) 0.0328(8) Uani 1 1 d . . . . .
H50 H 0.425023 0.143126 0.634597 0.039 Uiso 1 1 calc R . . . .
Cl03 Cl 0.24074(8) 0.75473(7) 0.58859(4) 0.0308(2) Uani 1 1 d . . . . .
O3 O 0.3321(2) 0.7374(2) 0.62832(13) 0.0397(6) Uani 1 1 d . . . . .
O4 O 0.2809(3) 0.8728(2) 0.59398(17) 0.0607(8) Uani 1 1 d . . . . .
O5 O 0.1468(3) 0.7162(3) 0.61897(17) 0.0642(9) Uani 1 1 d . . . . .
O6 O 0.2006(3) 0.6915(3) 0.51483(14) 0.0726(11) Uani 1 1 d . . . . .
Cl05 Cl 0.98528(8) 0.65370(8) 0.87863(5) 0.0422(2) Uani 1 1 d . . . . .
O7 O 1.0502(3) 0.7142(2) 0.83600(15) 0.0572(8) Uani 1 1 d . . . . .
O8 O 0.9608(3) 0.5367(2) 0.85661(17) 0.0651(9) Uani 1 1 d . . . . .
O9 O 1.0542(3) 0.7013(3) 0.95298(15) 0.0731(10) Uani 1 1 d . . . . .
O10 O 0.8777(3) 0.6555(4) 0.8674(2) 0.0964(14) Uani 1 1 d . . . . .
O0AA O -0.0325(3) 0.2381(3) 0.73438(17) 0.0668(9) Uani 1 1 d . . . . .
N11 N 0.0218(3) 0.2149(3) 0.84434(18) 0.0441(8) Uani 1 1 d D . . . .
C51A C -0.0495(7) 0.2604(6) 0.8734(4) 0.0753(14) Uani 0.749(4) 1 d D . P A 1
H51A H -0.130952 0.199883 0.858694 0.113 Uiso 0.749(4) 1 calc GR . P A 1
H51B H -0.045829 0.324053 0.854326 0.113 Uiso 0.749(4) 1 calc GR . P A 1
H51C H -0.019058 0.287373 0.926347 0.113 Uiso 0.749(4) 1 calc GR . P A 1
C51B C 0.003(2) 0.2085(18) 0.9134(8) 0.0753(14) Uani 0.251(4) 1 d D . P A 2
H51D H 0.017702 0.283293 0.941027 0.113 Uiso 0.251(4) 1 calc GR . P A 2
H51E H 0.056339 0.185993 0.940143 0.113 Uiso 0.251(4) 1 calc GR . P A 2
H51F H -0.078093 0.151676 0.905951 0.113 Uiso 0.251(4) 1 calc GR . P A 2
C52A C 0.0654(7) 0.1574(6) 0.8868(4) 0.0753(14) Uani 0.749(4) 1 d D . P A 1
H52A H 0.109707 0.207929 0.936080 0.113 Uiso 0.749(4) 1 calc GR . P A 1
H52B H 0.116707 0.136775 0.865014 0.113 Uiso 0.749(4) 1 calc GR . P A 1
H52C H -0.000290 0.087999 0.888369 0.113 Uiso 0.749(4) 1 calc GR . P A 1
C52B C 0.1011(17) 0.1730(17) 0.8254(11) 0.0753(14) Uani 0.251(4) 1 d D . P A 2
H52D H 0.174049 0.208943 0.865416 0.113 Uiso 0.251(4) 1 calc GR . P A 2
H52E H 0.118140 0.192252 0.781650 0.113 Uiso 0.251(4) 1 calc GR . P A 2
H52F H 0.063856 0.089918 0.816580 0.113 Uiso 0.251(4) 1 calc GR . P A 2
C53A C 0.0232(5) 0.2104(4) 0.7770(3) 0.0470(13) Uani 0.749(4) 1 d D . P A 1
H53A H 0.071744 0.183284 0.760232 0.056 Uiso 0.749(4) 1 calc R . P A 1
C53B C -0.0440(14) 0.2338(13) 0.7930(8) 0.0470(13) Uani 0.251(4) 1 d D . P A 2
H53B H -0.105742 0.244917 0.803813 0.056 Uiso 0.251(4) 1 calc R . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 S1 103.89(6) . . ?
O1 Zn1 N1 80.11(8) . . ?
O1 Zn1 N2 114.55(9) . . ?
O1 Zn1 N4 113.68(10) . . ?
N1 Zn1 S1 175.44(7) . . ?
N2 Zn1 S1 100.39(8) . . ?
N2 Zn1 N1 75.78(9) . . ?
N4 Zn1 S1 102.82(7) . . ?
N4 Zn1 N1 77.23(9) . . ?
N4 Zn1 N2 118.43(10) . . ?
O1 Zn2 O2 103.61(9) . . ?
O1 Zn2 N6 81.88(9) . . ?
O1 Zn2 N7 121.27(9) . . ?
O1 Zn2 N9 116.53(9) . . ?
O2 Zn2 N6 174.35(9) . . ?
O2 Zn2 N7 100.40(10) . . ?
O2 Zn2 N9 97.18(10) . . ?
N7 Zn2 N6 77.54(9) . . ?
N9 Zn2 N6 78.93(10) . . ?
N9 Zn2 N7 112.40(10) . . ?
C44 S1 Zn1 114.89(12) . . ?
Zn2 O1 Zn1 127.24(10) . . ?
C1 O1 Zn1 115.58(16) . . ?
C1 O1 Zn2 116.63(17) . . ?
C44 O2 Zn2 139.0(2) . . ?
C2 N1 Zn1 100.60(16) . . ?
C2 N1 C3 112.6(2) . . ?
C3 N1 Zn1 109.77(18) . . ?
C13 N1 Zn1 106.99(18) . . ?
C13 N1 C2 113.2(2) . . ?
C13 N1 C3 112.8(2) . . ?
C4 N2 Zn1 117.1(2) . . ?
C4 N2 C5 105.4(2) . . ?
C5 N2 Zn1 134.5(2) . . ?
C4 N3 C10 107.4(3) . . ?
C4 N3 C11 127.0(3) . . ?
C10 N3 C11 125.5(3) . . ?
C14 N4 Zn1 116.9(2) . . ?
C14 N4 C15 106.1(2) . . ?
C15 N4 Zn1 136.9(2) . . ?
C14 N5 C20 106.5(2) . . ?
C14 N5 C21 127.2(3) . . ?
C20 N5 C21 126.3(3) . . ?
C23 N6 Zn2 101.38(18) . . ?
C24 N6 Zn2 107.64(18) . . ?
C24 N6 C23 114.0(2) . . ?
C24 N6 C34 113.4(2) . . ?
C34 N6 Zn2 106.92(17) . . ?
C34 N6 C23 112.4(2) . . ?
C25 N7 Zn2 115.31(18) . . ?
C25 N7 C26 106.0(2) . . ?
C26 N7 Zn2 138.0(2) . . ?
C25 N8 C31 106.7(2) . . ?
C25 N8 C32 127.0(2) . . ?
C31 N8 C32 126.0(2) . . ?
C35 N9 Zn2 115.8(2) . . ?
C35 N9 C36 105.9(3) . . ?
C36 N9 Zn2 138.1(2) . . ?
C35 N10 C41 106.8(3) . . ?
C35 N10 C42 127.0(3) . . ?
C41 N10 C42 126.2(3) . . ?
O1 C1 H1 109.1 . . ?
O1 C1 C2 109.4(2) . . ?
O1 C1 C23 110.8(2) . . ?
C2 C1 H1 109.1 . . ?
C2 C1 C23 109.4(2) . . ?
C23 C1 H1 109.1 . . ?
N1 C2 C1 109.2(2) . . ?
N1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 H3A 109.7 . . ?
N1 C3 H3B 109.7 . . ?
N1 C3 C4 109.7(2) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
N2 C4 N3 112.7(3) . . ?
N2 C4 C3 123.5(3) . . ?
N3 C4 C3 123.8(3) . . ?
N2 C5 C10 109.0(3) . . ?
C6 C5 N2 131.5(3) . . ?
C6 C5 C10 119.5(3) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 C5 117.7(3) . . ?
C7 C6 H6 121.2 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(4) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 121.7 . . ?
C8 C9 C10 116.6(3) . . ?
C10 C9 H9 121.7 . . ?
N3 C10 C5 105.5(3) . . ?
C9 C10 N3 131.9(3) . . ?
C9 C10 C5 122.5(3) . . ?
N3 C11 H11A 109.0 . . ?
N3 C11 H11B 109.0 . . ?
N3 C11 C12 112.8(3) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.8 . . ?
N1 C13 H13B 109.8 . . ?
N1 C13 C14 109.6(2) . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
N4 C14 N5 112.9(3) . . ?
N4 C14 C13 123.5(3) . . ?
N5 C14 C13 123.5(3) . . ?
C16 C15 N4 131.2(3) . . ?
C16 C15 C20 120.7(3) . . ?
C20 C15 N4 108.0(3) . . ?
C15 C16 H16 121.3 . . ?
C17 C16 C15 117.3(3) . . ?
C17 C16 H16 121.3 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.3(3) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(3) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 121.8 . . ?
C18 C19 C20 116.4(3) . . ?
C20 C19 H19 121.8 . . ?
N5 C20 C15 106.5(3) . . ?
N5 C20 C19 131.6(3) . . ?
C19 C20 C15 122.0(3) . . ?
N5 C21 H21A 109.2 . . ?
N5 C21 H21B 109.2 . . ?
N5 C21 C22 111.9(3) . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C1 110.0(2) . . ?
N6 C23 H23A 109.7 . . ?
N6 C23 H23B 109.7 . . ?
C1 C23 H23A 109.7 . . ?
C1 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
N6 C24 H24A 110.1 . . ?
N6 C24 H24B 110.1 . . ?
N6 C24 C25 107.8(2) . . ?
H24A C24 H24B 108.5 . . ?
C25 C24 H24A 110.1 . . ?
C25 C24 H24B 110.1 . . ?
N7 C25 N8 112.9(3) . . ?
N7 C25 C24 122.2(2) . . ?
N8 C25 C24 124.9(3) . . ?
N7 C26 C31 108.3(3) . . ?
C27 C26 N7 131.1(3) . . ?
C27 C26 C31 120.6(3) . . ?
C26 C27 H27 121.3 . . ?
C28 C27 C26 117.3(3) . . ?
C28 C27 H27 121.3 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.5(3) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.2(3) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 H30 121.8 . . ?
C29 C30 C31 116.4(3) . . ?
C31 C30 H30 121.8 . . ?
N8 C31 C26 106.1(3) . . ?
N8 C31 C30 132.0(3) . . ?
C30 C31 C26 122.0(3) . . ?
N8 C32 H32A 108.9 . . ?
N8 C32 H32B 108.9 . . ?
N8 C32 C33 113.4(3) . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 H34A 109.8 . . ?
N6 C34 H34B 109.8 . . ?
N6 C34 C35 109.3(3) . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
N9 C35 N10 112.5(3) . . ?
N9 C35 C34 122.2(3) . . ?
N10 C35 C34 125.3(3) . . ?
C37 C36 N9 130.0(3) . . ?
C41 C36 N9 108.3(3) . . ?
C41 C36 C37 121.7(3) . . ?
C36 C37 H37 121.7 . . ?
C38 C37 C36 116.6(4) . . ?
C38 C37 H37 121.7 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.3(4) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.0 . . ?
C40 C39 C38 122.0(3) . . ?
C40 C39 H39 119.0 . . ?
C39 C40 H40 121.4 . . ?
C39 C40 C41 117.2(4) . . ?
C41 C40 H40 121.4 . . ?
N10 C41 C36 106.4(3) . . ?
N10 C41 C40 132.4(4) . . ?
C36 C41 C40 121.1(3) . . ?
N10 C42 H42A 109.0 . . ?
N10 C42 H42B 109.0 . . ?
N10 C42 C43 112.9(3) . . ?
H42A C42 H42B 107.8 . . ?
C43 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 C44 S1 126.5(2) . . ?
O2 C44 C45 116.1(3) . . ?
C45 C44 S1 117.4(2) . . ?
C46 C45 C44 122.0(3) . . ?
C46 C45 C50 119.0(3) . . ?
C50 C45 C44 119.0(3) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.3(3) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.4(4) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.7(3) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.1(3) . . ?
C50 C49 H49 119.9 . . ?
C45 C50 H50 119.8 . . ?
C49 C50 C45 120.4(3) . . ?
C49 C50 H50 119.8 . . ?
O4 Cl03 O3 110.88(17) . . ?
O5 Cl03 O3 108.15(16) . . ?
O5 Cl03 O4 108.64(19) . . ?
O6 Cl03 O3 110.27(16) . . ?
O6 Cl03 O4 109.54(19) . . ?
O6 Cl03 O5 109.3(2) . . ?
O7 Cl05 O8 108.69(18) . . ?
O7 Cl05 O9 109.4(2) . . ?
O9 Cl05 O8 107.99(19) . . ?
O10 Cl05 O7 110.4(2) . . ?
O10 Cl05 O8 108.2(2) . . ?
O10 Cl05 O9 112.1(2) . . ?
C51B N11 C52B 115.8(13) . . ?
C52A N11 C51A 116.2(4) . . ?
C53A N11 C51A 119.0(4) . . ?
C53A N11 C52A 123.5(4) . . ?
C53B N11 C51B 123.8(12) . . ?
C53B N11 C52B 118.9(11) . . ?
N11 C51A H51A 109.5 . . ?
N11 C51A H51B 109.5 . . ?
N11 C51A H51C 109.5 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
N11 C51B H51D 109.5 . . ?
N11 C51B H51E 109.5 . . ?
N11 C51B H51F 109.5 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
N11 C52A H52A 109.5 . . ?
N11 C52A H52B 109.5 . . ?
N11 C52A H52C 109.5 . . ?
H52A C52A H52B 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N11 C52B H52D 109.5 . . ?
N11 C52B H52E 109.5 . . ?
N11 C52B H52F 109.5 . . ?
H52D C52B H52E 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
O0AA C53A N11 125.6(5) . . ?
O0AA C53A H53A 117.2 . . ?
N11 C53A H53A 117.2 . . ?
O0AA C53B N11 126.1(13) . . ?
O0AA C53B H53B 116.9 . . ?
N11 C53B H53B 116.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 S1 2.3999(9) . ?
Zn1 O1 1.970(2) . ?
Zn1 N1 2.363(2) . ?
Zn1 N2 2.075(3) . ?
Zn1 N4 2.049(2) . ?
Zn2 O1 1.9466(19) . ?
Zn2 O2 2.017(2) . ?
Zn2 N6 2.273(3) . ?
Zn2 N7 2.038(2) . ?
Zn2 N9 2.022(3) . ?
S1 C44 1.695(3) . ?
O1 C1 1.421(3) . ?
O2 C44 1.248(4) . ?
N1 C2 1.474(4) . ?
N1 C3 1.481(4) . ?
N1 C13 1.469(4) . ?
N2 C4 1.338(4) . ?
N2 C5 1.400(4) . ?
N3 C4 1.351(4) . ?
N3 C10 1.395(4) . ?
N3 C11 1.463(4) . ?
N4 C14 1.318(4) . ?
N4 C15 1.408(4) . ?
N5 C14 1.360(4) . ?
N5 C20 1.396(4) . ?
N5 C21 1.462(4) . ?
N6 C23 1.479(3) . ?
N6 C24 1.472(4) . ?
N6 C34 1.474(4) . ?
N7 C25 1.321(4) . ?
N7 C26 1.392(4) . ?
N8 C25 1.348(4) . ?
N8 C31 1.391(4) . ?
N8 C32 1.472(4) . ?
N9 C35 1.319(4) . ?
N9 C36 1.403(4) . ?
N10 C35 1.358(4) . ?
N10 C41 1.387(4) . ?
N10 C42 1.464(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.524(4) . ?
C1 C23 1.532(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.484(5) . ?
C5 C6 1.387(5) . ?
C5 C10 1.409(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.367(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.521(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.490(4) . ?
C15 C16 1.388(4) . ?
C15 C20 1.401(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.400(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.512(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.514(4) . ?
C26 C27 1.392(4) . ?
C26 C31 1.402(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.397(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.497(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.494(4) . ?
C36 C37 1.393(5) . ?
C36 C41 1.391(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.402(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.362(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.517(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.496(4) . ?
C45 C46 1.397(5) . ?
C45 C50 1.402(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.368(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.381(5) . ?
C50 H50 0.9500 . ?
Cl03 O3 1.436(2) . ?
Cl03 O4 1.426(3) . ?
Cl03 O5 1.423(3) . ?
Cl03 O6 1.416(3) . ?
Cl05 O7 1.423(3) . ?
Cl05 O8 1.437(3) . ?
Cl05 O9 1.428(3) . ?
Cl05 O10 1.412(3) . ?
O0AA C53A 1.218(6) . ?
O0AA C53B 1.198(15) . ?
N11 C51A 1.481(7) . ?
N11 C51B 1.437(13) . ?
N11 C52A 1.429(7) . ?
N11 C52B 1.467(14) . ?
N11 C53A 1.320(6) . ?
N11 C53B 1.332(14) . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53A H53A 0.9500 . ?
C53B H53B 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 S1 C44 O2 4.2(3) . . . . ?
Zn1 S1 C44 C45 -176.02(18) . . . . ?
Zn1 O1 C1 C2 -40.1(3) . . . . ?
Zn1 O1 C1 C23 -160.85(18) . . . . ?
Zn1 N1 C2 C1 -42.2(2) . . . . ?
Zn1 N1 C3 C4 -15.1(3) . . . . ?
Zn1 N1 C13 C14 -24.6(3) . . . . ?
Zn1 N2 C4 N3 -163.0(2) . . . . ?
Zn1 N2 C4 C3 15.1(4) . . . . ?
Zn1 N2 C5 C6 -23.4(5) . . . . ?
Zn1 N2 C5 C10 157.3(2) . . . . ?
Zn1 N4 C14 N5 179.6(2) . . . . ?
Zn1 N4 C14 C13 -3.6(4) . . . . ?
Zn1 N4 C15 C16 -1.8(6) . . . . ?
Zn1 N4 C15 C20 179.2(2) . . . . ?
Zn2 O1 C1 C2 147.8(2) . . . . ?
Zn2 O1 C1 C23 27.0(3) . . . . ?
Zn2 O2 C44 S1 21.1(5) . . . . ?
Zn2 O2 C44 C45 -158.7(2) . . . . ?
Zn2 N6 C23 C1 42.1(3) . . . . ?
Zn2 N6 C24 C25 29.0(3) . . . . ?
Zn2 N6 C34 C35 26.8(3) . . . . ?
Zn2 N7 C25 N8 171.4(2) . . . . ?
Zn2 N7 C25 C24 -9.1(4) . . . . ?
Zn2 N7 C26 C27 12.4(5) . . . . ?
Zn2 N7 C26 C31 -169.9(2) . . . . ?
Zn2 N9 C35 N10 -176.88(18) . . . . ?
Zn2 N9 C35 C34 1.8(4) . . . . ?
Zn2 N9 C36 C37 -3.8(5) . . . . ?
Zn2 N9 C36 C41 173.9(2) . . . . ?
S1 C44 C45 C46 -14.2(4) . . . . ?
S1 C44 C45 C50 167.3(2) . . . . ?
O1 C1 C2 N1 57.2(3) . . . . ?
O1 C1 C23 N6 -48.5(3) . . . . ?
O2 C44 C45 C46 165.6(3) . . . . ?
O2 C44 C45 C50 -13.0(4) . . . . ?
N1 C3 C4 N2 2.0(4) . . . . ?
N1 C3 C4 N3 179.9(3) . . . . ?
N1 C13 C14 N4 21.3(5) . . . . ?
N1 C13 C14 N5 -162.2(3) . . . . ?
N2 C5 C6 C7 177.1(3) . . . . ?
N2 C5 C10 N3 2.2(3) . . . . ?
N2 C5 C10 C9 -175.9(3) . . . . ?
N4 C15 C16 C17 -179.6(3) . . . . ?
N4 C15 C20 N5 0.6(4) . . . . ?
N4 C15 C20 C19 -179.6(3) . . . . ?
N6 C24 C25 N7 -15.8(4) . . . . ?
N6 C24 C25 N8 163.6(3) . . . . ?
N6 C34 C35 N9 -21.4(4) . . . . ?
N6 C34 C35 N10 157.1(3) . . . . ?
N7 C26 C27 C28 177.7(3) . . . . ?
N7 C26 C31 N8 1.3(3) . . . . ?
N7 C26 C31 C30 -178.8(3) . . . . ?
N9 C36 C37 C38 177.3(3) . . . . ?
N9 C36 C41 N10 2.1(3) . . . . ?
N9 C36 C41 C40 -176.5(3) . . . . ?
C2 N1 C3 C4 -126.3(3) . . . . ?
C2 N1 C13 C14 85.3(3) . . . . ?
C2 C1 C23 N6 -169.3(2) . . . . ?
C3 N1 C2 C1 74.6(3) . . . . ?
C3 N1 C13 C14 -145.4(3) . . . . ?
C4 N2 C5 C6 177.9(3) . . . . ?
C4 N2 C5 C10 -1.4(3) . . . . ?
C4 N3 C10 C5 -2.1(3) . . . . ?
C4 N3 C10 C9 175.7(4) . . . . ?
C4 N3 C11 C12 113.9(4) . . . . ?
C5 N2 C4 N3 0.1(4) . . . . ?
C5 N2 C4 C3 178.2(3) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
C6 C5 C10 N3 -177.2(3) . . . . ?
C6 C5 C10 C9 4.8(5) . . . . ?
C6 C7 C8 C9 1.6(6) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
C8 C9 C10 N3 -179.9(3) . . . . ?
C8 C9 C10 C5 -2.5(5) . . . . ?
C10 N3 C4 N2 1.3(4) . . . . ?
C10 N3 C4 C3 -176.8(3) . . . . ?
C10 N3 C11 C12 -71.0(4) . . . . ?
C10 C5 C6 C7 -3.7(5) . . . . ?
C11 N3 C4 N2 177.1(3) . . . . ?
C11 N3 C4 C3 -1.0(5) . . . . ?
C11 N3 C10 C5 -178.0(3) . . . . ?
C11 N3 C10 C9 -0.2(6) . . . . ?
C13 N1 C2 C1 -156.0(2) . . . . ?
C13 N1 C3 C4 104.1(3) . . . . ?
C14 N4 C15 C16 179.3(4) . . . . ?
C14 N4 C15 C20 0.3(4) . . . . ?
C14 N5 C20 C15 -1.3(4) . . . . ?
C14 N5 C20 C19 179.0(4) . . . . ?
C14 N5 C21 C22 -84.7(4) . . . . ?
C15 N4 C14 N5 -1.2(4) . . . . ?
C15 N4 C14 C13 175.6(3) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C15 C20 N5 -178.5(3) . . . . ?
C16 C15 C20 C19 1.3(5) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 N5 178.8(4) . . . . ?
C18 C19 C20 C15 -0.9(5) . . . . ?
C20 N5 C14 N4 1.6(4) . . . . ?
C20 N5 C14 C13 -175.2(3) . . . . ?
C20 N5 C21 C22 93.9(4) . . . . ?
C20 C15 C16 C17 -0.7(5) . . . . ?
C21 N5 C14 N4 -179.6(3) . . . . ?
C21 N5 C14 C13 3.6(5) . . . . ?
C21 N5 C20 C15 179.9(3) . . . . ?
C21 N5 C20 C19 0.2(6) . . . . ?
C23 N6 C24 C25 140.6(3) . . . . ?
C23 N6 C34 C35 -83.6(3) . . . . ?
C23 C1 C2 N1 178.7(2) . . . . ?
C24 N6 C23 C1 -73.3(3) . . . . ?
C24 N6 C34 C35 145.3(2) . . . . ?
C25 N7 C26 C27 -178.0(3) . . . . ?
C25 N7 C26 C31 -0.3(3) . . . . ?
C25 N8 C31 C26 -1.8(3) . . . . ?
C25 N8 C31 C30 178.3(3) . . . . ?
C25 N8 C32 C33 -96.9(4) . . . . ?
C26 N7 C25 N8 -0.9(3) . . . . ?
C26 N7 C25 C24 178.6(3) . . . . ?
C26 C27 C28 C29 -0.2(5) . . . . ?
C27 C26 C31 N8 179.3(3) . . . . ?
C27 C26 C31 C30 -0.7(5) . . . . ?
C27 C28 C29 C30 0.7(5) . . . . ?
C28 C29 C30 C31 -1.2(5) . . . . ?
C29 C30 C31 N8 -178.9(3) . . . . ?
C29 C30 C31 C26 1.2(5) . . . . ?
C31 N8 C25 N7 1.8(3) . . . . ?
C31 N8 C25 C24 -177.7(3) . . . . ?
C31 N8 C32 C33 90.6(4) . . . . ?
C31 C26 C27 C28 0.2(5) . . . . ?
C32 N8 C25 N7 -171.9(3) . . . . ?
C32 N8 C25 C24 8.6(5) . . . . ?
C32 N8 C31 C26 171.9(3) . . . . ?
C32 N8 C31 C30 -8.0(5) . . . . ?
C34 N6 C23 C1 155.9(2) . . . . ?
C34 N6 C24 C25 -89.0(3) . . . . ?
C35 N9 C36 C37 -178.6(3) . . . . ?
C35 N9 C36 C41 -0.9(3) . . . . ?
C35 N10 C41 C36 -2.4(3) . . . . ?
C35 N10 C41 C40 175.9(3) . . . . ?
C35 N10 C42 C43 -93.2(4) . . . . ?
C36 N9 C35 N10 -0.7(3) . . . . ?
C36 N9 C35 C34 178.0(2) . . . . ?
C36 C37 C38 C39 -2.2(5) . . . . ?
C37 C36 C41 N10 -180.0(3) . . . . ?
C37 C36 C41 C40 1.4(5) . . . . ?
C37 C38 C39 C40 3.6(5) . . . . ?
C38 C39 C40 C41 -2.2(5) . . . . ?
C39 C40 C41 N10 -178.3(3) . . . . ?
C39 C40 C41 C36 -0.2(5) . . . . ?
C41 N10 C35 N9 2.0(3) . . . . ?
C41 N10 C35 C34 -176.6(3) . . . . ?
C41 N10 C42 C43 88.3(4) . . . . ?
C41 C36 C37 C38 -0.2(4) . . . . ?
C42 N10 C35 N9 -176.7(3) . . . . ?
C42 N10 C35 C34 4.6(5) . . . . ?
C42 N10 C41 C36 176.3(3) . . . . ?
C42 N10 C41 C40 -5.4(5) . . . . ?
C44 C45 C46 C47 -177.4(3) . . . . ?
C44 C45 C50 C49 177.8(3) . . . . ?
C45 C46 C47 C48 -1.1(5) . . . . ?
C46 C45 C50 C49 -0.7(5) . . . . ?
C46 C47 C48 C49 0.6(5) . . . . ?
C47 C48 C49 C50 -0.2(5) . . . . ?
C48 C49 C50 C45 0.3(5) . . . . ?
C50 C45 C46 C47 1.1(5) . . . . ?
C51A N11 C53A O0AA -2.1(8) . . . . ?
C51B N11 C53B O0AA -178.8(14) . . . . ?
C52A N11 C53A O0AA 164.6(5) . . . . ?
C52B N11 C53B O0AA -13(2) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.097 0.000 0.000 319.0 82.2 ?
2 0.432 0.881 0.513 12.0 0.0 ?
3 0.568 0.119 0.487 12.0 0.0 ?
